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FDA-ZINC03831520

 MMsINC code: MMs01727425
Type: Ionized
Formula: C14H19Cl2N2O6S+
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)(=O)C)cc1)COC(=O)C[NH3+]
InChI:   InChI=1/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/p+1/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.286 g/mol  logS: -2.95559  SlogP: -0.2875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933724  Sterimol/B1: 2.44968  Sterimol/B2: 4.18975  Sterimol/B3: 5.6608
  Sterimol/B4: 6.4154  Sterimol/L: 17.009 
 
 Surface and Volume Properties
  Accessible surface: 624.828  Positive charged surface: 323.647  Negative charged surface: 301.181  Volume: 338.625
  Hydrophobic surface: 255.852  Hydrophilic surface: 368.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01727424
FDA-ZINC03831520